N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H22ClN3O3 — CID 10273887

IUPACN-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1c(C(=O)Nn2c(-c3ccccc3Cl)nc3c2CCCC3)ccc2c1OCCO2
InChIInChI=1S/C23H22ClN3O3/c1-14-15(10-11-20-21(14)30-13-12-29-20)23(28)26-27-19-9-5-4-8-18(19)25-22(27)16-6-2-3-7-17(16)24/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3,(H,26,28)
InChIKeyOWDLFWJXKOOSGG-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.55
Rot. Bonds3

About N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 10273887) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID10273887
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC NameN-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1c(C(=O)Nn2c(-c3ccccc3Cl)nc3c2CCCC3)ccc2c1OCCO2
InChIInChI=1S/C23H22ClN3O3/c1-14-15(10-11-20-21(14)30-13-12-29-20)23(28)26-27-19-9-5-4-8-18(19)25-22(27)16-6-2-3-7-17(16)24/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3,(H,26,28)
InChIKeyOWDLFWJXKOOSGG-UHFFFAOYSA-N
XLogP4.55
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 10273887) is N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1c(C(=O)Nn2c(-c3ccccc3Cl)nc3c2CCCC3)ccc2c1OCCO2.
What is the InChIKey of N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OWDLFWJXKOOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-14-15(10-11-20-21(14)30-13-12-29-20)23(28)26-27-19-9-5-4-8-18(19)25-22(27)16-6-2-3-7-17(16)24/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3,(H,26,28).
What are the key properties of N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 423.90 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 10273887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).